methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate

C9H12N2O2S — CID 43617666

IUPACmethyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc(N)nc1
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)4-5-14-7-2-3-8(10)11-6-7/h2-3,6H,4-5H2,1H3,(H2,10,11)
InChIKeyAYEYQWQSIFAZSY-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.32
Rot. Bonds4

About methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate

methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate (PubChem CID 43617666) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate
PubChem CID43617666
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc(N)nc1
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)4-5-14-7-2-3-8(10)11-6-7/h2-3,6H,4-5H2,1H3,(H2,10,11)
InChIKeyAYEYQWQSIFAZSY-UHFFFAOYSA-N
XLogP1.32
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate (CID 43617666) is methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate is COC(=O)CCSc1ccc(N)nc1.
What is the InChIKey of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate?
The InChIKey is AYEYQWQSIFAZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-13-9(12)4-5-14-7-2-3-8(10)11-6-7/h2-3,6H,4-5H2,1H3,(H2,10,11).
What are the key properties of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate?
methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate has a molecular weight of 212.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 43617666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).